Superconvergent Perturbation Methods in Molecular Quantum Mechanics
Mark Hoffmann
Department of Chemistry, University of North Dakota, Grand Forks, North Dakota,
U.S.A.
E-mail: mark.hoffmann@und.edu
Vendredi 27 Mars 2015, 15h30
Laboratoire JL Lions, salle 309, tour 15 - 16, 3e étage
Some developments of perturbation theory, in the context of molecular quantum mechanics, will be discussed. Of particular interest is a variant in which the partitioning of an operator is changed with iteration, leading to a so-called superconvergent perturbation theory, an intermediate Hamiltonian approach, of the generalized van Vleck variant, applicable to a wide range of chemically interesting problems and a high-accuracy variant that perturbatively corrects a variational approximation in a smaller subspace.